[(2S)-1-[4-[3-(4-hexanoylphenoxy)propyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamic acid

C26H41N3O5 — CID 70035075

IUPAC[(2S)-1-[4-[3-(4-hexanoylphenoxy)propyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamic acid
SMILESCCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@H](CC(C)C)NC(=O)O)CC2)cc1
InChIInChI=1S/C26H41N3O5/c1-4-5-6-8-24(30)21-9-11-22(12-10-21)34-18-7-13-28-14-16-29(17-15-28)25(31)23(19-20(2)3)27-26(32)33/h9-12,20,23,27H,4-8,13-19H2,1-3H3,(H,32,33)/t23-/m0/s1
InChIKeyOJSJXDNXPPTXFC-QHCPKHFHSA-N
MW475.63 g/mol
LogP4.05
Rot. Bonds14

About [(2S)-1-[4-[3-(4-hexanoylphenoxy)propyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamic acid

[(2S)-1-[4-[3-(4-hexanoylphenoxy)propyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamic acid (PubChem CID 70035075) has the molecular formula C26H41N3O5 and a molecular weight of 475.63 g/mol. Its IUPAC name is [(2S)-1-[4-[3-(4-hexanoylphenoxy)propyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[4-[3-(4-hexanoylphenoxy)propyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamic acid
PubChem CID70035075
Molecular FormulaC26H41N3O5
Molecular Weight475.63 g/mol
Exact Mass475.30
IUPAC Name[(2S)-1-[4-[3-(4-hexanoylphenoxy)propyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamic acid
SMILESCCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@H](CC(C)C)NC(=O)O)CC2)cc1
InChIInChI=1S/C26H41N3O5/c1-4-5-6-8-24(30)21-9-11-22(12-10-21)34-18-7-13-28-14-16-29(17-15-28)25(31)23(19-20(2)3)27-26(32)33/h9-12,20,23,27H,4-8,13-19H2,1-3H3,(H,32,33)/t23-/m0/s1
InChIKeyOJSJXDNXPPTXFC-QHCPKHFHSA-N
XLogP4.05
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[4-[3-(4-hexanoylphenoxy)propyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 70032023
[(2R)-1-[4-[3-(4-acetylphenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 70034589
[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid
CID 70032568
[(2S)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 70031570
ethyl 4-[3-oxo-3-(4-propoxyphenyl)propyl]piperazine-1-carboxylate chloride
CID 53350564
N-butan-2-yl-4-(3-piperidin-1-ylpropoxy)benzamide;heptane
CID 143299998
ethyl (2S)-2-[(4-butoxybenzoyl)amino]-4-methylpentanoate
CID 54314301
[(2R)-5-(carbamoylamino)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopentan-2-yl]carbamic acid
CID 70032717
2-[[2-(4-butoxyphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 4732780
1-(4-methylpiperazin-1-yl)-4-(4-pentoxyphenyl)butane-1,4-dione
CID 112759546
1-[4-(2-hydroxyethoxy)phenyl]decan-1-one
CID 43833904
(2S)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]propan-1-one
CID 12016525

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[3-(4-hexanoylphenoxy)propyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[4-[3-(4-hexanoylphenoxy)propyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamic acid (CID 70035075) is [(2S)-1-[4-[3-(4-hexanoylphenoxy)propyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[4-[3-(4-hexanoylphenoxy)propyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[4-[3-(4-hexanoylphenoxy)propyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamic acid is CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@H](CC(C)C)NC(=O)O)CC2)cc1.
What is the InChIKey of [(2S)-1-[4-[3-(4-hexanoylphenoxy)propyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamic acid?
The InChIKey is OJSJXDNXPPTXFC-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H41N3O5/c1-4-5-6-8-24(30)21-9-11-22(12-10-21)34-18-7-13-28-14-16-29(17-15-28)25(31)23(19-20(2)3)27-26(32)33/h9-12,20,23,27H,4-8,13-19H2,1-3H3,(H,32,33)/t23-/m0/s1.
What are the key properties of [(2S)-1-[4-[3-(4-hexanoylphenoxy)propyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamic acid?
[(2S)-1-[4-[3-(4-hexanoylphenoxy)propyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamic acid has a molecular weight of 475.63 g/mol, XLogP of 4.05, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[3-(4-hexanoylphenoxy)propyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 70035075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).